Setting up a Calculation: SMILES strings

Under construction...

Monomers are represented by SMILES (simplified molecular-input line-entry system) strings. This type of line notation does not include hydrogens. For example, ethylene would be designated as CC while ethylene oxide is CCO. Branching involves parentheses. For instance propylene is CC(C).

SMILES strings for polymers start with an initiator, followed by monomers, and then a termination group.

A dictionary of monomers has been assembled in the smiles.py file.

During a calculation, an oligomer or polymer is constructed using the SMILES string for the monomer. If an initiator and termination group is not specified, the default is hydrogen.

 For example, enter this command into the Anaconda Powershell Prompt: 

 makePol -n 3 -m Styrene -v
 
 The outputs for 3 monomers of styrene will be: CC(c1ccccc1)CC(c1ccccc1)CC(c1ccccc1)